4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C21H23N5O4 — CID 27053390

IUPAC4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCOCCNc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O4/c1-30-12-10-22-19-8-7-18(13-20(19)26(28)29)21(27)23-14-16-3-5-17(6-4-16)15-25-11-2-9-24-25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,23,27)
InChIKeyVSBKSWJNXJKLFK-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.83
Rot. Bonds10

About 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 27053390) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID27053390
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCOCCNc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O4/c1-30-12-10-22-19-8-7-18(13-20(19)26(28)29)21(27)23-14-16-3-5-17(6-4-16)15-25-11-2-9-24-25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,23,27)
InChIKeyVSBKSWJNXJKLFK-UHFFFAOYSA-N
XLogP2.83
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51328735
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
4-ethoxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 25403941

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 27053390) is 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is COCCNc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is VSBKSWJNXJKLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-30-12-10-22-19-8-7-18(13-20(19)26(28)29)21(27)23-14-16-3-5-17(6-4-16)15-25-11-2-9-24-25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,23,27).
What are the key properties of 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 27053390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).